1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C19H24BrIN4OS — CID 111412647

About 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111412647) has the molecular formula C19H24BrIN4OS and a molecular weight of 563.30 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111412647
• Molecular Formula: C19H24BrIN4OS
• Molecular Weight: 563.30 g/mol
• Exact Mass: 561.99
• IUPAC Name: 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1ccc(Br)s1.I
• InChI: InChI=1S/C19H23BrN4OS.HI/c1-2-21-19(23-13-16-9-10-17(20)26-16)22-12-14-5-7-15(8-6-14)24-11-3-4-18(24)25;/h5-10H,2-4,11-13H2,1H3,(H2,21,22,23);1H
• InChIKey: OUSYNHHNPJPNKV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.30
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111412647) is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1ccc(Br)s1.I.

What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is OUSYNHHNPJPNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4OS.HI/c1-2-21-19(23-13-16-9-10-17(20)26-16)22-12-14-5-7-15(8-6-14)24-11-3-4-18(24)25;/h5-10H,2-4,11-13H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 563.30 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111412647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).